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| CAS No.: | 13426-94-3 |
|---|---|
| Name: | N-Methylbenzylamine Hydrochloride |
| Molecular Structure: | |
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| Formula: | C8H12ClN |
| Molecular Weight: | 157.643 |
| Synonyms: | Benzenemethanamine,N-methyl-, hydrochloride (9CI);Benzylamine, N-methyl-, hydrochloride (8CI);Benzyl(methyl)ammonium chloride;Benzylmethylamine hydrochloride;Methylbenzylamine hydrochloride;N-Benzyl-N-methylamine hydrochloride;N-Benzyl-N-methylammonium chloride;N-Benzylmethylamine hydrochloride;N-Methylbenzylamine hydrochloride; |
| Melting Point: | 173-174ºC |
| Boiling Point: | 180.5 °C at 760 mmHg |
| Flash Point: | 77.8 °C |
| Solubility: | Water Solubility (%): Soluble |
| PSA: | 12.03000 |
| LogP: | 2.59890 |
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Specification
The CAS register number of Benzenemethanamine,N-methyl-, hydrochloride (1:1) is 13426-94-3. It also can be called as Methylbenzylamine hydrochloride and the IUPAC name about this chemical is benzyl(methyl)azanium chloride. The molecular formula about this chemical is C8H12ClN and the molecular weight is 157.6406.
Physical properties about Benzenemethanamine,N-methyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): -1.55; (3)ACD/LogD (pH 7.4): -0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Flash Point: 77.8 °C; (12)Enthalpy of Vaporization: 41.68 kJ/mol; (13)Boiling Point: 180.5 °C at 760 mmHg; (14)Vapour Pressure: 0.893 mmHg at 25 °C.
Uses of Benzenemethanamine,N-methyl-, hydrochloride (1:1): it can be used to produce N-benzyl-N-methyl-4-aminobut-3-ene-2-one with 3-oxo-butyraldehyde; sodium enolate. This reaction will need reagent of CH2Cl2 and the reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 77%.
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You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].c1ccccc1C[NH2+]C
(2)InChI: InChI=1/C8H11N.ClH/c1-9-7-8-5-3-2-4-6-8;/h2-6,9H,7H2,1H3;1H
(3)InChIKey: CBSOFSBFHDQRLV-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H11N.ClH/c1-9-7-8-5-3-2-4-6-8;/h2-6,9H,7H2,1H3;1H
(5)Std. InChIKey: CBSOFSBFHDQRLV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | National Technical Information Service. Vol. AD277-689 |